GENERAL INFO
| Title: | Cyenopyrafen_CONF74_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347784 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C24H31N3O2 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C20 | 1.359913 |
| O1 | C16 | 1.371321 |
| O2 | C20 | 1.194073 |
| N3 | C27 | 1.442627 |
| N3 | N4 | 1.319264 |
| N3 | C15 | 1.356267 |
| N4 | C25 | 1.321144 |
| N5 | C29 | 1.152226 |
| C6 | C9 | 1.528268 |
| C6 | C7 | 1.523854 |
| C6 | C8 | 1.533989 |
| C6 | C10 | 1.534850 |
| C7 | C12 | 1.390767 |
| C7 | C13 | 1.396223 |
| C8 | H32 | 1.090390 |
| C8 | H31 | 1.091779 |
| C8 | H30 | 1.090683 |
| C9 | H34 | 1.091241 |
| C9 | H33 | 1.090780 |
| C9 | H35 | 1.091418 |
| C10 | H37 | 1.090920 |
| C10 | H36 | 1.090297 |
| C10 | H38 | 1.091719 |
| C11 | C22 | 1.526298 |
| C11 | C20 | 1.515967 |
| C11 | C23 | 1.535486 |
| C11 | C21 | 1.532904 |
| C12 | C17 | 1.387321 |
| C12 | H39 | 1.080921 |
| C13 | H40 | 1.082751 |
| C13 | C18 | 1.381598 |
| C14 | C17 | 1.387899 |
| C14 | C18 | 1.392495 |
| C14 | C19 | 1.479758 |
| C15 | C16 | 1.454691 |
| C15 | C24 | 1.382346 |
| C16 | C19 | 1.342805 |
| C17 | H41 | 1.081535 |
| C18 | H42 | 1.082958 |
| C19 | C29 | 1.425497 |
| C21 | H44 | 1.088975 |
| C21 | H43 | 1.090846 |
| C21 | H45 | 1.090921 |
| C22 | H46 | 1.090041 |
| C22 | H47 | 1.090724 |
| C22 | H48 | 1.089073 |
| C23 | H50 | 1.090929 |
| C23 | H51 | 1.089764 |
| C23 | H49 | 1.090881 |
| C24 | C25 | 1.405904 |
| C24 | C26 | 1.489669 |
| C25 | C28 | 1.488626 |
| C26 | H54 | 1.088927 |
| C26 | H52 | 1.092306 |
| C26 | H53 | 1.090821 |
| C27 | H57 | 1.088793 |
| C27 | H55 | 1.086190 |
| C27 | H56 | 1.086329 |
| C28 | H58 | 1.091298 |
| C28 | H59 | 1.087990 |
| C28 | H60 | 1.091597 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1248.02331146 | Eh |
| Nuclear Repulsion | 2850.57365790 | Eh |
| Electronic Energy | -4098.59696936 | Eh |
| One Electron Energy | -7359.98016048 | Eh |
| Two Electron Energy | 3261.38319111 | Eh |
| Potential Energy | -2490.47431448 | Eh |
| Kinetic Energy | 1242.45100302 | Eh |
| Virial Ratio | 2.00448493 | |
| Dispersion correction | -0.034753298 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 24.99428 | -23.43913 | 1.55515 |
| y | -17.10339 | 15.47345 | -1.62994 |
| z | 10.85691 | -9.66661 | 1.19030 |
| μ [Debye] | 6.47635 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1248.02331146 | Eh |
| Final Single Point Energy | -1248.05806476 | |
| Nuclear Repulsion | 2850.5736579 | Eh |
| Dispersion correction | -0.034753298 | Eh |
Report data
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